3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione

C13H12ClNO3 — CID 20950374

IUPAC3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccccc2Cl)c(=O)c1=O
InChIInChI=1S/C13H12ClNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-5-3-4-6-9(8)14/h3-6,15H,2,7H2,1H3
InChIKeyKJBJFEYZAULBOY-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.95
Rot. Bonds5

About 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione

3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 20950374) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID20950374
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccccc2Cl)c(=O)c1=O
InChIInChI=1S/C13H12ClNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-5-3-4-6-9(8)14/h3-6,15H,2,7H2,1H3
InChIKeyKJBJFEYZAULBOY-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione (CID 20950374) is 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(NCc2ccccc2Cl)c(=O)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is KJBJFEYZAULBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-5-3-4-6-9(8)14/h3-6,15H,2,7H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione?
3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 265.70 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylamino]-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20950374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).